GENERAL INFO

Title: 000291353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -707.637714409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1718 -6.5343 2.4701 8.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7414 -86.2215 -90.9927 -13.9993 1.3621 4.7345

JOB |

Energies

Energy Value Units
SCF Done: -707.637670210 Eh
Zero-point correction 0.241546 Eh
Thermal correction to Energy 0.257859 Eh
Thermal correction to Enthalpy 0.258803 Eh
Thermal correction to Gibbs Free Energy 0.198092 Eh
Sum of electronic and zero-point Energies -707.396124 Eh
Sum of electronic and thermal Energies -707.379812 Eh
Sum of electronic and thermal Enthalpies -707.378867 Eh
Sum of electronic and thermal Free Energies -707.439578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2663 6.7128 1.6592 8.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3266 -85.7402 -89.6392 -13.9715 0.5247 -3.7033

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